3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide

C23H23Cl3N2O4S2 — CID 19243979

About 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide

3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 19243979) has the molecular formula C23H23Cl3N2O4S2 and a molecular weight of 561.94 g/mol. Its IUPAC name is 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 19243979
• Molecular Formula: C23H23Cl3N2O4S2
• Molecular Weight: 561.94 g/mol
• Exact Mass: 560.02
• IUPAC Name: 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N(Cc1ccc(N2CCCCC2)o1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H23Cl3N2O4S2/c24-14-10-17(25)20-18(11-14)33-22(21(20)26)23(29)28(15-6-9-34(30,31)13-15)12-16-4-5-19(32-16)27-7-2-1-3-8-27/h4-5,10-11,15H,1-3,6-9,12-13H2
• InChIKey: MLYODPFGBHEWFS-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 70.83 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.94
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide (CID 19243979) is 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide is O=C(c1sc2cc(Cl)cc(Cl)c2c1Cl)N(Cc1ccc(N2CCCCC2)o1)C1CCS(=O)(=O)C1.

What is the InChIKey of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?

The InChIKey is MLYODPFGBHEWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl3N2O4S2/c24-14-10-17(25)20-18(11-14)33-22(21(20)26)23(29)28(15-6-9-34(30,31)13-15)12-16-4-5-19(32-16)27-7-2-1-3-8-27/h4-5,10-11,15H,1-3,6-9,12-13H2.

What are the key properties of 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide?

3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 561.94 g/mol, XLogP of 6.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,6-trichloro-N-(1,1-dioxothiolan-3-yl)-N-[(5-piperidin-1-ylfuran-2-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19243979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).